2-amino-3-cyanoquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 34372
• 分子式: C9H6N4O2
• 平均质量: 202.16954
• 单一同位素质量: 202.04907545
• SMILES: c1ccc2c(c1)[n+](c(c([n+]2[O-])N)C#N)[O-]
• Canonical SMILES: N#Cc1[n+]([O-])c2ccccc2[n+](c1N)[O-]
• InChI: InChI=1S/C9H6N4O2/c10-5-8-9(11)13(15)7-4-2-1-3-6(7)12(8)14/h1-4H,11H2
• InChIKey: ZGVCESZATUMTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-cyanoquinoxaline-1,4-diium-1,4-bis(olate); 3-amino-2-cyanoquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 2-amino-3-cyanoquinoxaline-1,4-diium-1,4-bis(olate); 3-amino-2-cyanoquinoxaline-1,4-diium-1,4-bis(olate)
• 别名: 3-Aminoquinoxaline-2-carbonitrile 1,4-dioxide; 2-amino-3-cyanoquinoxalinediium-1,4-diolate; KIH-402

登记号

• CAS号: 23190-84-3
• MDL号: MFCD00102307
• PubChem SID: 160997679
• PubChem CID: 464050

理论计算性质

• Acid pKa: 14.304611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17732367
• LogD (pH = 7.4): -0.17732371
• Log P: -0.17732367
• 摩尔折射率: 54.7552 cm^3
• 极化性: 19.993435 Å^3
• 极化表面积: 100.73 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.463

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 生物活性机理: Cytotoxic; Radiosensitizer

产品相关信息

• 纯度: 95%
• 应用领域: Anticancer

参考文献

• 1. Biol.Pharm.Bull. (17, No. 12, 1676-78, 1994) A convenient screening test for hypoxic cell radiosensitizers/cytotoxins.
• 2. Monge A,Martinez-Crespo FJ,Lopez de Cerain A,Palop JA,Narro S,Senador V,Marin A,Sainz Y,Gonzalez M,Hamilton E (1995)
• Hypoxia-selective agents derived from 2-quinoxalinecarbonitrile 1,4-di-N-oxides. 2.
• Journal of medicinal chemistry 38, 4488-94
• 3. Monge A,Palop JA,Lopez de Cerain A,Senador V,Martinez-Crespo FJ,Sainz Y,Narro S,Garcia E,de Miguel C,Gonzalez M (1995)
• Hypoxia-selective agents derived from quinoxaline 1,4-di-N-oxides.
• Journal of medicinal chemistry 38, 1786-92